2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]ethanone

C29H24F4N4O3 — CID 58522941

About 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]ethanone

2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]ethanone (PubChem CID 58522941) has the molecular formula C29H24F4N4O3 and a molecular weight of 552.53 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]ethanone
• PubChem CID: 58522941
• Molecular Formula: C29H24F4N4O3
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.18
• IUPAC Name: 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]ethanone
• SMILES: O=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2c(F)cc(F)cc2F)CN1C(=O)Cn1cncn1
• InChI: InChI=1S/C29H24F4N4O3/c30-20-3-7-23(8-4-20)40-22-5-1-18(2-6-22)11-28(38)27-10-19(9-24-25(32)12-21(31)13-26(24)33)14-37(27)29(39)15-36-17-34-16-35-36/h1-8,12-13,16-17,19,27H,9-11,14-15H2/t19-,27+/m1/s1
• InChIKey: GIXZBYSQYHXLBU-WINIVTDRSA-N
• XLogP: 4.90
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]ethanone?

The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]ethanone (CID 58522941) is 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]ethanone.

What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]ethanone?

The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]ethanone is O=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2c(F)cc(F)cc2F)CN1C(=O)Cn1cncn1.

What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]ethanone?

The InChIKey is GIXZBYSQYHXLBU-WINIVTDRSA-N. The full InChI is InChI=1S/C29H24F4N4O3/c30-20-3-7-23(8-4-20)40-22-5-1-18(2-6-22)11-28(38)27-10-19(9-24-25(32)12-21(31)13-26(24)33)14-37(27)29(39)15-36-17-34-16-35-36/h1-8,12-13,16-17,19,27H,9-11,14-15H2/t19-,27+/m1/s1.

What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]ethanone?

2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]ethanone has a molecular weight of 552.53 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 58522941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).